5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H14FN3O4S2 — CID 5109732

About 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5109732) has the molecular formula C23H14FN3O4S2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5109732
• Molecular Formula: C23H14FN3O4S2
• Molecular Weight: 479.51 g/mol
• Exact Mass: 479.04
• IUPAC Name: 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2c(Oc3ccccc3F)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1
• InChI: InChI=1S/C23H14FN3O4S2/c24-16-7-1-2-8-17(16)31-20-15(21(28)26-10-4-3-9-19(26)25-20)12-18-22(29)27(23(32)33-18)13-14-6-5-11-30-14/h1-12H,13H2
• InChIKey: YXPYDVXQFMQCJR-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 77.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.51
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5109732) is 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2c(Oc3ccccc3F)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1.

What is the InChIKey of 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is YXPYDVXQFMQCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN3O4S2/c24-16-7-1-2-8-17(16)31-20-15(21(28)26-10-4-3-9-19(26)25-20)12-18-22(29)27(23(32)33-18)13-14-6-5-11-30-14/h1-12H,13H2.

What are the key properties of 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 479.51 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5109732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).